SU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.48Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| HN1 | N1 | sing | 0.97Å | 1.00Å | |
| N1 | S1 | sing | 1.66Å | 1.59Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| C7 | O3 | doub | 1.21Å | 1.23Å | |
| N7 | C4 | sing | 1.40Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | O4 | doub | 1.22Å | 1.23Å | |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N7 | sing | 1.35Å | 1.43Å | |
| HN7 | N7 | sing | 0.97Å | 1.00Å | |
| H8A | C8 | sing | 1.09Å | 1.10Å | |
| H8 | C8 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C18 | C9 | sing | 1.46Å | 1.48Å | |
| C9 | C10 | doub | 1.36Å | 1.40Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.41Å | 1.40Å | |
| O12 | C11 | sing | 1.34Å | 1.39Å | |
| C13 | O12 | sing | 1.35Å | 1.42Å | |
| C18 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.47Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.51Å | Aromatic |
| O19 | C15 | sing | 1.36Å | 1.41Å | |
| H16 | C16 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| H17 | C17 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.40Å | 1.49Å | Aromatic |
| O19 | C20 | sing | 1.43Å | 1.45Å | |
| H20B | C20 | sing | 1.09Å | 1.10Å | |
| H20 | C20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 122.2° | 120.1° |
| C6 | C1 | S1 | 122.5° | 119.9° |
| C1 | C6 | C5 | 118.8° | 120.1° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C2 | C1 | S1 | 115.2° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C1 | S1 | N1 | 101.6° | 107.2° |
| C1 | S1 | O1 | 110.2° | 106.4° |
| C1 | S1 | O2 | 104.6° | 106.4° |
| HN1 | N1 | S1 | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.4° | 120.0° |
| S1 | N1 | HN1A | 109.5° | 120.0° |
| N1 | S1 | O1 | 114.6° | 106.4° |
| N1 | S1 | O2 | 109.8° | 106.4° |
| O1 | S1 | O2 | 114.8° | 123.1° |
| C3 | C2 | H2 | 120.6° | 119.9° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | N7 | 110.2° | 120.1° |
| C3 | C4 | C5 | 122.6° | 119.8° |
| O3 | C7 | C8 | 125.3° | 120.0° |
| O3 | C7 | N7 | 118.2° | 120.0° |
| N7 | C4 | C5 | 127.3° | 120.1° |
| C4 | N7 | C7 | 121.3° | 120.0° |
| C4 | N7 | HN7 | 119.3° | 120.0° |
| C4 | C5 | H5 | 121.0° | 120.1° |
| C4 | C5 | C6 | 118.0° | 119.9° |
| O4 | C11 | C10 | 121.0° | 119.2° |
| O4 | C11 | O12 | 113.6° | 119.2° |
| H5 | C5 | C6 | 121.0° | 120.0° |
| C5 | C6 | H6 | 120.6° | 119.9° |
| C8 | C7 | N7 | 115.6° | 120.0° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | C9 | 109.4° | 109.5° |
| C7 | N7 | HN7 | 119.4° | 120.0° |
| H8A | C8 | H8 | 109.4° | 109.4° |
| H8A | C8 | C9 | 109.5° | 109.5° |
| H8 | C8 | C9 | 109.5° | 109.5° |
| C8 | C9 | C18 | 120.7° | 120.9° |
| C8 | C9 | C10 | 123.5° | 120.9° |
| C18 | C9 | C10 | 115.8° | 118.2° |
| C9 | C18 | C13 | 120.2° | 118.9° |
| C9 | C18 | C17 | 120.5° | 121.0° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| H10 | C10 | C11 | 119.9° | 120.1° |
| C10 | C11 | O12 | 125.4° | 121.6° |
| C11 | O12 | C13 | 114.9° | 121.5° |
| O12 | C13 | C18 | 122.4° | 119.9° |
| O12 | C13 | C14 | 116.5° | 120.8° |
| C18 | C13 | C14 | 120.8° | 119.4° |
| C13 | C18 | C17 | 119.3° | 120.0° |
| C13 | C14 | C15 | 120.1° | 119.8° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C15 | C14 | H14 | 119.9° | 120.1° |
| C14 | C15 | C16 | 119.3° | 120.6° |
| C14 | C15 | O19 | 120.3° | 119.7° |
| C16 | C15 | O19 | 120.3° | 119.7° |
| C15 | C16 | H16 | 119.5° | 119.8° |
| C15 | C16 | C17 | 120.9° | 120.4° |
| C15 | O19 | C20 | 124.4° | 117.0° |
| H16 | C16 | C17 | 119.5° | 119.8° |
| C16 | C17 | H17 | 120.3° | 120.1° |
| C16 | C17 | C18 | 119.4° | 119.8° |
| H17 | C17 | C18 | 120.3° | 120.1° |
| O19 | C20 | H20B | 109.5° | 109.5° |
| O19 | C20 | H20 | 109.4° | 109.4° |
| O19 | C20 | H20A | 109.5° | 109.5° |
| H20B | C20 | H20 | 109.5° | 109.5° |
| H20B | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | S1 | 178.2° | 179.7° |
| C6 | C1 | S1 | N1 | 135.3° | 90.3° |
| C6 | C1 | S1 | O1 | 13.5° | 23.3° |
| C6 | C1 | S1 | O2 | 110.4° | 156.2° |
| C6 | C1 | C2 | C3 | 1.2° | 0.3° |
| C6 | C1 | C2 | H2 | 178.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C2 | C1 | S1 | N1 | 42.9° | 90.0° |
| C2 | C1 | S1 | O1 | 164.7° | 156.4° |
| C2 | C1 | S1 | O2 | 71.4° | 23.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.5° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C1 | S1 | N1 | HN1 | 180.0° | 179.9° |
| C1 | S1 | N1 | O1 | 118.7° | 113.6° |
| C1 | S1 | N1 | O2 | 110.3° | 113.5° |
| C1 | S1 | N1 | HN1A | 60.0° | 0.0° |
| C1 | S1 | O1 | O2 | 117.7° | 123.0° |
| S1 | C1 | C2 | C3 | 179.4° | 180.0° |
| S1 | C1 | C2 | H2 | 0.6° | 0.1° |
| S1 | C1 | C6 | C5 | 178.9° | 179.8° |
| S1 | C1 | C6 | H6 | 1.1° | 0.3° |
| HN1 | N1 | S1 | HN1A | 120.0° | 179.9° |
| HN1 | N1 | S1 | O1 | 61.3° | 66.5° |
| HN1 | N1 | S1 | O2 | 69.7° | 66.4° |
| N1 | S1 | O1 | O2 | 128.5° | 122.9° |
| HN1A | N1 | S1 | O1 | 58.7° | 113.6° |
| HN1A | N1 | S1 | O2 | 170.4° | 113.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N7 | 178.4° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | N7 | C5 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | N7 | C7 | 168.6° | 35.1° |
| C3 | C4 | N7 | HN7 | 11.4° | 144.9° |
| H3 | C3 | C4 | N7 | 1.6° | 0.0° |
| H3 | C3 | C4 | C5 | 178.6° | 180.0° |
| O3 | C7 | N7 | C4 | 15.6° | 4.6° |
| O3 | C7 | C8 | N7 | 168.8° | 180.0° |
| O3 | C7 | N7 | HN7 | 164.4° | 175.4° |
| O3 | C7 | C8 | H8A | 164.4° | 120.0° |
| O3 | C7 | C8 | H8 | 44.4° | 120.0° |
| O3 | C7 | C8 | C9 | 75.6° | 0.0° |
| N7 | C4 | C5 | H5 | 2.0° | 0.0° |
| N7 | C4 | C5 | C6 | 178.0° | 179.8° |
| C4 | N7 | C7 | C8 | 174.8° | 175.4° |
| C4 | N7 | C7 | HN7 | 180.0° | 180.0° |
| C4 | C5 | H5 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | N7 | C7 | 11.7° | 144.9° |
| C5 | C4 | N7 | HN7 | 168.3° | 35.1° |
| O4 | C11 | C10 | C9 | 178.3° | 180.0° |
| O4 | C11 | C10 | H10 | 1.7° | 0.1° |
| O4 | C11 | C10 | O12 | 177.9° | 179.9° |
| O4 | C11 | O12 | C13 | 174.6° | 179.9° |
| H5 | C5 | C6 | H6 | 0.6° | 0.2° |
| C8 | C7 | N7 | HN7 | 5.3° | 4.6° |
| C7 | C8 | H8A | H8 | 120.0° | 120.0° |
| C7 | C8 | H8A | C9 | 119.9° | 120.0° |
| C7 | C8 | H8 | C9 | 119.9° | 120.0° |
| C7 | C8 | C9 | C18 | 107.6° | 85.3° |
| C7 | C8 | C9 | C10 | 69.2° | 95.0° |
| N7 | C7 | C8 | H8A | 26.8° | 60.0° |
| N7 | C7 | C8 | H8 | 146.8° | 60.0° |
| N7 | C7 | C8 | C9 | 93.2° | 180.0° |
| H8A | C8 | H8 | C9 | 120.0° | 120.0° |
| H8A | C8 | C9 | C18 | 132.4° | 34.7° |
| H8A | C8 | C9 | C10 | 50.8° | 145.0° |
| H8 | C8 | C9 | C18 | 12.4° | 154.7° |
| H8 | C8 | C9 | C10 | 170.8° | 25.1° |
| C8 | C9 | C18 | C10 | 177.1° | 179.7° |
| C8 | C9 | C10 | H10 | 6.1° | 0.0° |
| C8 | C9 | C10 | C11 | 173.9° | 180.0° |
| C8 | C9 | C18 | C13 | 171.1° | 179.7° |
| C8 | C9 | C18 | C17 | 6.7° | 0.7° |
| C18 | C9 | C10 | H10 | 170.9° | 179.7° |
| C18 | C9 | C10 | C11 | 9.1° | 0.3° |
| C9 | C18 | C13 | O12 | 5.2° | 0.6° |
| C9 | C18 | C13 | C17 | 177.9° | 179.0° |
| C9 | C18 | C13 | C14 | 179.2° | 179.7° |
| C9 | C18 | C17 | C16 | 179.9° | 179.7° |
| C9 | C18 | C17 | H17 | 0.1° | 0.6° |
| C9 | C10 | H10 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | O12 | 0.4° | 0.0° |
| C10 | C9 | C18 | C13 | 11.9° | 0.6° |
| C10 | C9 | C18 | C17 | 170.3° | 179.6° |
| H10 | C10 | C11 | O12 | 179.6° | 180.0° |
| C10 | C11 | O12 | C13 | 7.4° | 0.0° |
| C11 | O12 | C13 | C18 | 4.2° | 0.4° |
| C11 | O12 | C13 | C14 | 170.0° | 180.0° |
| O12 | C13 | C18 | C14 | 174.0° | 179.6° |
| O12 | C13 | C14 | C15 | 178.2° | 180.0° |
| O12 | C13 | C14 | H14 | 1.8° | 0.1° |
| O12 | C13 | C18 | C17 | 176.9° | 179.7° |
| C18 | C13 | C14 | C15 | 3.9° | 0.4° |
| C18 | C13 | C14 | H14 | 176.1° | 179.7° |
| C13 | C18 | C17 | C16 | 2.1° | 0.7° |
| C13 | C18 | C17 | H17 | 178.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 3.7° | 0.1° |
| C13 | C14 | C15 | O19 | 176.7° | 179.9° |
| C14 | C13 | C18 | C17 | 3.0° | 0.7° |
| C14 | C15 | C16 | O19 | 179.5° | 180.0° |
| C14 | C15 | C16 | H16 | 177.1° | 180.0° |
| C14 | C15 | C16 | C17 | 2.9° | 0.0° |
| C14 | C15 | O19 | C20 | 30.3° | 179.9° |
| H14 | C14 | C15 | C16 | 176.3° | 179.9° |
| H14 | C14 | C15 | O19 | 3.3° | 0.1° |
| C15 | C16 | H16 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 178.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.0° | 0.3° |
| C16 | C15 | O19 | C20 | 150.1° | 0.1° |
| O19 | C15 | C16 | H16 | 2.4° | 0.0° |
| O19 | C15 | C16 | C17 | 177.6° | 180.0° |
| C15 | O19 | C20 | H20B | 180.0° | 60.0° |
| C15 | O19 | C20 | H20 | 60.0° | 60.0° |
| C15 | O19 | C20 | H20A | 60.0° | 180.0° |
| H16 | C16 | C17 | H17 | 1.9° | 0.0° |
| H16 | C16 | C17 | C18 | 178.0° | 179.7° |
| C16 | C17 | H17 | C18 | 180.0° | 179.7° |
| O19 | C20 | H20B | H20 | 120.0° | 120.0° |
| O19 | C20 | H20B | H20A | 120.0° | 120.0° |
| O19 | C20 | H20 | H20A | 120.0° | 120.0° |
| H20B | C20 | H20 | H20A | 120.0° | 120.0° |
